A qualitative failure of B3LYP for organic reactions
What is it about?
Most theoretical studies are now done with the so-called "Density Functional Therory". Choosing the functional is not always easy, and we show here that the widely used B3LYP functional can give a wrong mechanism even for simple organic reactions.
The following have contributed to this page: Paul Fleurat-Lessard
PDF generated on 18-Oct-2017